ethyl 2-[[2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoyl]amino]-1,3-thiazole-4-carboxylate

C16H16N6O3S2 — CID 44565088

IUPACethyl 2-[[2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1
InChIInChI=1S/C16H16N6O3S2/c1-3-25-14(24)12-7-26-15(19-12)20-13(23)10-6-9(4-5-11(10)17)27-16-21-18-8-22(16)2/h4-8H,3,17H2,1-2H3,(H,19,20,23)
InChIKeyHYOOETYSCFRNOM-UHFFFAOYSA-N
MW404.48 g/mol
LogP2.43
Rot. Bonds6

About ethyl 2-[[2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 44565088) has the molecular formula C16H16N6O3S2 and a molecular weight of 404.48 g/mol. Its IUPAC name is ethyl 2-[[2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID44565088
Molecular FormulaC16H16N6O3S2
Molecular Weight404.48 g/mol
Exact Mass404.07
IUPAC Nameethyl 2-[[2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1
InChIInChI=1S/C16H16N6O3S2/c1-3-25-14(24)12-7-26-15(19-12)20-13(23)10-6-9(4-5-11(10)17)27-16-21-18-8-22(16)2/h4-8H,3,17H2,1-2H3,(H,19,20,23)
InChIKeyHYOOETYSCFRNOM-UHFFFAOYSA-N
XLogP2.43
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoyl]amino]-1,3-thiazole-4-carboxylate (CID 44565088) is ethyl 2-[[2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)c2cc(Sc3nncn3C)ccc2N)n1.
What is the InChIKey of ethyl 2-[[2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is HYOOETYSCFRNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3S2/c1-3-25-14(24)12-7-26-15(19-12)20-13(23)10-6-9(4-5-11(10)17)27-16-21-18-8-22(16)2/h4-8H,3,17H2,1-2H3,(H,19,20,23).
What are the key properties of ethyl 2-[[2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 404.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 44565088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).